N-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C25H30F3N5O2 — CID 54769747

IUPACN-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3CC=CCO3)CC2)C1
InChIInChI=1S/C25H30F3N5O2/c26-25(27,28)17-6-9-21-20(11-17)24(31-15-30-21)29-12-23(34)32-18-13-33(14-18)19-7-4-16(5-8-19)22-3-1-2-10-35-22/h1-2,6,9,11,15-16,18-19,22H,3-5,7-8,10,12-14H2,(H,32,34)(H,29,30,31)
InChIKeyHXCUPZUJHMJCIB-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.76
Rot. Bonds6

About N-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54769747) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54769747
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC NameN-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3CC=CCO3)CC2)C1
InChIInChI=1S/C25H30F3N5O2/c26-25(27,28)17-6-9-21-20(11-17)24(31-15-30-21)29-12-23(34)32-18-13-33(14-18)19-7-4-16(5-8-19)22-3-1-2-10-35-22/h1-2,6,9,11,15-16,18-19,22H,3-5,7-8,10,12-14H2,(H,32,34)(H,29,30,31)
InChIKeyHXCUPZUJHMJCIB-UHFFFAOYSA-N
XLogP3.76
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54769747) is N-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3CC=CCO3)CC2)C1.
What is the InChIKey of N-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is HXCUPZUJHMJCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c26-25(27,28)17-6-9-21-20(11-17)24(31-15-30-21)29-12-23(34)32-18-13-33(14-18)19-7-4-16(5-8-19)22-3-1-2-10-35-22/h1-2,6,9,11,15-16,18-19,22H,3-5,7-8,10,12-14H2,(H,32,34)(H,29,30,31).
What are the key properties of N-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 489.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54769747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).